![C41H41N5O8 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'- O-(2-methoxyethyl)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)- (9CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 731,79 | - |
| Schmelzpunkt (Experimentell) | 119-121 °C | - |
| Dicht (virausgesot) | 1,31 ± 0,1 g/cm3 | Temperatur: 20 °C;Press: 760 Torr |
| pKa (virausgesot) | 7,87±0,43 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OCCOC)C=7C=CC=CC7
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C
=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26-44-34-37(42-25-43-38(34) 46)45-39(48)27-10-6-4-7-11-27)24-53- 41(28-12-8-5-9-13-28,29-14-18-31( 50-2)19-15-29)30-16-20-32(51-3)21-17-30/h4-21,25-26,33,35-36,40,47H,22-24H2, 1-3H3, (H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
InChI Schlëssel
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Aner Nimm fir dës Substanz
N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)adenosin (ACI);17: PN: US20030211606 SÄIT: 19 behaapt Rei;18: PN: US20040005569 SÄIT: 22 behaapt Rei;20: PN: US20040006030 SÄIT: 23 behaapt Rei;20: PN: US20040014047 SÄIT: 21 behaapt Sequenz;20: PN: US20040014049 SÄIT: 21 behaapt Rei;21: PN: US20040005570 PAG
E: 20 behaapt Sequenz;21: PN: US20040014048 SÄIT: 21 behaapt Rei;21: PN: US20040014050 SÄIT: 20 behaapt Rei;22: PN: US20040005565 PAGE: 17- 22 behaapt Sequenz;22: PN: US20040014051 SÄIT: 23 behaapt Rei;23: PN: US20040 014699 SÄIT: 20 behaapt Rei;24: PN: US20040006029 SÄIT: 23 behaapt Rei;24: PN: WO03106645 SÄIT: 73 behaapt Rei;5'-Dimethoxytrityl-2'-O-(2-Methoxyethyl)-N6-benzoyl adenosine;95: PN: US20040005707 PAGE: 20 behaapt Sequenz
| Eegeschafte verfügbar |
| Thermesch |
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Schmëlzpunkt | 119-121 °C | (1) CAS | |
(1) Penjarla, Srishylam;Nukleosiden, Nukleotiden & Nukleinsäuren, (2018), 37(4), 232-247, CAplus
Spektrum verfügbar
1H NMR
13C NMR
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 31700 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,08 x 105 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,43 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,48 x 105 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,48 x 105 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,45 x 105 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,19 x 105 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 43000 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 7050 | pH 9;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 2060 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 37400 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 1,28 x 105 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 1,69 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 1,74 x 105 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 1,74 x 105 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 1,40 x 105 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 5 0700 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 8 320 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 2430 | pH 10;Temperatur: 25 °C | (1) ACD |
| log D | 6,44 | pH 1;Temperatur: 25 °C | (1) ACD |
| log D | 6,97 | pH 2;Temperatur: 25 °C | (1) ACD |
| log D | 7.09 | pH 3;Temperatur: 25 °C | (1) ACD |
| log D | 7.11 | pH 4;Temperatur: 25 °C | (1) ACD |
| log D | 7.11 | pH 5;Temperatur: 25 °C | (1) ACD |
| log D | 7.10 | pH 6;Temperatur: 25 °C | (1) ACD |
| log D | 7.01 | pH 7;Temperatur: 25 °C | (1) ACD |
| log D | 6,57 | pH 8;Temperatur: 25 °C | (1) ACD |
| log D | 5.78 | pH 9;Temperatur: 25 °C | (1) ACD |
| log D | 5.25 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 7,109 ± 0,766 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 5,6 x 10-6 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,6 x 10-5 g/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 7,3 x 10-6 g/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-6 g/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,6 x 10-6 g/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,6 x 10-6 g/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,7 x 10-6 g/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 7,0 x 10-6 g/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Mass Solubilitéit | 1,9 x 10-5 g/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,2 x 10-4 g/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,0 x 10-4 g/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 7,0 x 10-6 g/l | Ongebuffert Waasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 7,6 x 10-9 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,6 x 10-8 mol/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,0 x 10-8 mol/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,9 x 10-9 mol/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,7 x 10-9 mol/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,7 x 10-9 mol/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,8 x 10-9 mol/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 9,6 x 10-9 mol/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,6 x 10-8 mol/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,6 x 10-7 mol/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 5,5 x 10-7 mol/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 9,5 x 10-9 mol/l | Ongebuffert Waasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 731,79 | ||
| pKa | 7,87±0,43 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 1,39 ± 0,10 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,31 ± 0,1 g/cm3 | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
| Molar Volumen | 556,9 ± 7,0 cm3/mol | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 15 | (1) ACD | |
| H Akzepter | 13 | (1) ACD | |
| H Donateuren | 2 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 15 | (1) ACD | |
| Immobilie | Wäert | Zoustand | Quell |
| logP | 7,109 ± 0,766 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 731,79 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 148 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
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